1-(3-chloroanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C21H17ClN4 — CID 989055

IUPAC1-(3-chloroanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1cccc(Cl)c1
InChIInChI=1S/C21H17ClN4/c1-3-16-13(2)17(12-23)21-25-18-9-4-5-10-19(18)26(21)20(16)24-15-8-6-7-14(22)11-15/h4-11,24H,3H2,1-2H3
InChIKeyVWWNJWLHNGIILB-UHFFFAOYSA-N
MW360.85 g/mol
LogP5.63
Rot. Bonds3

About 1-(3-chloroanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-(3-chloroanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 989055) has the molecular formula C21H17ClN4 and a molecular weight of 360.85 g/mol. Its IUPAC name is 1-(3-chloroanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-chloroanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID989055
Molecular FormulaC21H17ClN4
Molecular Weight360.85 g/mol
Exact Mass360.11
IUPAC Name1-(3-chloroanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1cccc(Cl)c1
InChIInChI=1S/C21H17ClN4/c1-3-16-13(2)17(12-23)21-25-18-9-4-5-10-19(18)26(21)20(16)24-15-8-6-7-14(22)11-15/h4-11,24H,3H2,1-2H3
InChIKeyVWWNJWLHNGIILB-UHFFFAOYSA-N
XLogP5.63
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.85
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(3-chloroanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 989055) is 1-(3-chloroanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(3-chloroanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(3-chloroanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chloroanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is VWWNJWLHNGIILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4/c1-3-16-13(2)17(12-23)21-25-18-9-4-5-10-19(18)26(21)20(16)24-15-8-6-7-14(22)11-15/h4-11,24H,3H2,1-2H3.
What are the key properties of 1-(3-chloroanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(3-chloroanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 360.85 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 989055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).